2-[3-(4-chlorophenyl)-4-(2-methoxyethyl)-5-oxo-1,2,4-triazol-1-yl]-N-(2,2-diethoxy-2-pyridin-2-ylethyl)acetamide

C24H30ClN5O5 — CID 58011846

About 2-[3-(4-chlorophenyl)-4-(2-methoxyethyl)-5-oxo-1,2,4-triazol-1-yl]-N-(2,2-diethoxy-2-pyridin-2-ylethyl)acetamide

2-[3-(4-chlorophenyl)-4-(2-methoxyethyl)-5-oxo-1,2,4-triazol-1-yl]-N-(2,2-diethoxy-2-pyridin-2-ylethyl)acetamide (PubChem CID 58011846) has the molecular formula C24H30ClN5O5 and a molecular weight of 503.99 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)-4-(2-methoxyethyl)-5-oxo-1,2,4-triazol-1-yl]-N-(2,2-diethoxy-2-pyridin-2-ylethyl)acetamide.

Molecular Properties

• Compound Name: 2-[3-(4-chlorophenyl)-4-(2-methoxyethyl)-5-oxo-1,2,4-triazol-1-yl]-N-(2,2-diethoxy-2-pyridin-2-ylethyl)acetamide
• PubChem CID: 58011846
• Molecular Formula: C24H30ClN5O5
• Molecular Weight: 503.99 g/mol
• Exact Mass: 503.19
• IUPAC Name: 2-[3-(4-chlorophenyl)-4-(2-methoxyethyl)-5-oxo-1,2,4-triazol-1-yl]-N-(2,2-diethoxy-2-pyridin-2-ylethyl)acetamide
• SMILES: CCOC(CNC(=O)Cn1nc(-c2ccc(Cl)cc2)n(CCOC)c1=O)(OCC)c1ccccn1
• InChI: InChI=1S/C24H30ClN5O5/c1-4-34-24(35-5-2,20-8-6-7-13-26-20)17-27-21(31)16-30-23(32)29(14-15-33-3)22(28-30)18-9-11-19(25)12-10-18/h6-13H,4-5,14-17H2,1-3H3,(H,27,31)
• InChIKey: PRWDYSKCLGIYSW-UHFFFAOYSA-N
• XLogP: 2.45
• TPSA: 109.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.99
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenyl)-4-(2-methoxyethyl)-5-oxo-1,2,4-triazol-1-yl]-N-(2,2-diethoxy-2-pyridin-2-ylethyl)acetamide?

The IUPAC name of 2-[3-(4-chlorophenyl)-4-(2-methoxyethyl)-5-oxo-1,2,4-triazol-1-yl]-N-(2,2-diethoxy-2-pyridin-2-ylethyl)acetamide (CID 58011846) is 2-[3-(4-chlorophenyl)-4-(2-methoxyethyl)-5-oxo-1,2,4-triazol-1-yl]-N-(2,2-diethoxy-2-pyridin-2-ylethyl)acetamide.

What is the SMILES notation for 2-[3-(4-chlorophenyl)-4-(2-methoxyethyl)-5-oxo-1,2,4-triazol-1-yl]-N-(2,2-diethoxy-2-pyridin-2-ylethyl)acetamide?

The canonical SMILES for 2-[3-(4-chlorophenyl)-4-(2-methoxyethyl)-5-oxo-1,2,4-triazol-1-yl]-N-(2,2-diethoxy-2-pyridin-2-ylethyl)acetamide is CCOC(CNC(=O)Cn1nc(-c2ccc(Cl)cc2)n(CCOC)c1=O)(OCC)c1ccccn1.

What is the InChIKey of 2-[3-(4-chlorophenyl)-4-(2-methoxyethyl)-5-oxo-1,2,4-triazol-1-yl]-N-(2,2-diethoxy-2-pyridin-2-ylethyl)acetamide?

The InChIKey is PRWDYSKCLGIYSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN5O5/c1-4-34-24(35-5-2,20-8-6-7-13-26-20)17-27-21(31)16-30-23(32)29(14-15-33-3)22(28-30)18-9-11-19(25)12-10-18/h6-13H,4-5,14-17H2,1-3H3,(H,27,31).

What are the key properties of 2-[3-(4-chlorophenyl)-4-(2-methoxyethyl)-5-oxo-1,2,4-triazol-1-yl]-N-(2,2-diethoxy-2-pyridin-2-ylethyl)acetamide?

2-[3-(4-chlorophenyl)-4-(2-methoxyethyl)-5-oxo-1,2,4-triazol-1-yl]-N-(2,2-diethoxy-2-pyridin-2-ylethyl)acetamide has a molecular weight of 503.99 g/mol, XLogP of 2.45, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(4-chlorophenyl)-4-(2-methoxyethyl)-5-oxo-1,2,4-triazol-1-yl]-N-(2,2-diethoxy-2-pyridin-2-ylethyl)acetamide is sourced from PubChem (CID 58011846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).